Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 4 of 4 for “"detachment energy"”.
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Tddft Derivative Couplings And Other Topics In Quantum Chemistry
… takes place on the same adiabatic potential energy surface or not. From research over the last two decades, we now understand that many processes in nature turn out to be nonadiabatic { including charge transfer, electronic excitation quenching, and spin-forbidden transitions. The efficiency …
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Advances in the theoretical determination of molecular structure with applications to anion photoelectron spectroscopy
… and demonstrated usefulness of Potential Energy Surface Scanning Tool (PESST) by performing a systematic search for the most stable structures of neutral and anionic phenylalanine and tyrosine molecules using electronic structure methods. I have found out that tautomers resulting from the …
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Development of a Flotation Rate Equation from First Principles under Turbulent Flow Conditions
… The model includes probabilities for attachment, detachment, and froth recovery as well as a collision frequency. A review of the effects fluids have on the flotation process has also been given. This includes collision frequencies, attachment and detachment energies, and how the energies of the …
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Oligomere und hochenergetische Borazide sowie elektrophile N+−F-Fluorierungsmittel
… wurde ein FPDEB3LYP Wert (Fluorine Plus Detachment Energy) von 226.8 kcal mol−1 erhalten, welcher zeigt, daß 50 ein starkes oxidatives Fluorierungsmittel darstellt. Dies wurde qualitativ anhand der Fluorierung ausgewählter Aromaten experimentell bestätigt.